butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate

C17H18F3N3O2 — CID 135376284

IUPACbutyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C(F)(F)F)cn1
InChIInChI=1S/C17H18F3N3O2/c1-2-3-6-25-16(24)13-7-15(12(8-21-13)17(18,19)20)23-9-14(22-10-23)11-4-5-11/h7-11H,2-6H2,1H3
InChIKeyBDPWXCDLRXMCBS-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.12
Rot. Bonds6

About butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate

butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 135376284) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID135376284
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Namebutyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate
SMILESCCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C(F)(F)F)cn1
InChIInChI=1S/C17H18F3N3O2/c1-2-3-6-25-16(24)13-7-15(12(8-21-13)17(18,19)20)23-9-14(22-10-23)11-4-5-11/h7-11H,2-6H2,1H3
InChIKeyBDPWXCDLRXMCBS-UHFFFAOYSA-N
XLogP4.12
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate (CID 135376284) is butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate is CCCCOC(=O)c1cc(-n2cnc(C3CC3)c2)c(C(F)(F)F)cn1.
What is the InChIKey of butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is BDPWXCDLRXMCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-2-3-6-25-16(24)13-7-15(12(8-21-13)17(18,19)20)23-9-14(22-10-23)11-4-5-11/h7-11H,2-6H2,1H3.
What are the key properties of butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate?
butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(4-cyclopropylimidazol-1-yl)-5-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 135376284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).